Searched refs:calc_pot (Results 1 – 5 of 5) sorted by relevance
| /dports/science/octopus/octopus-10.5/src/grid/ |
| H A D | double_grid_apply_inc.F90 | 56 calc_pot(vl(is))
93 calc_pot(vv)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_ks_apply_restraints.F | 116 … CALL becke_constraint(qs_env, calc_pot=cdft_control%need_pot, calculate_forces=calculate_forces)
118 …CALL hirshfeld_constraint(qs_env, calc_pot=cdft_control%need_pot, calculate_forces=calculate_force…
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| H A D | qs_cdft_methods.F | 105 SUBROUTINE becke_constraint(qs_env, calc_pot, calculate_forces) argument
107 LOGICAL :: calc_pot, calculate_forces local
120 IF (calc_pot) THEN
1122 SUBROUTINE hirshfeld_constraint(qs_env, calc_pot, calculate_forces) argument
1124 LOGICAL :: calc_pot, calculate_forces local
1137 IF (calc_pot) THEN
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_ks_apply_restraints.F | 116 … CALL becke_constraint(qs_env, calc_pot=cdft_control%need_pot, calculate_forces=calculate_forces)
118 …CALL hirshfeld_constraint(qs_env, calc_pot=cdft_control%need_pot, calculate_forces=calculate_force…
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| H A D | qs_cdft_methods.F | 104 SUBROUTINE becke_constraint(qs_env, calc_pot, calculate_forces) argument
106 LOGICAL :: calc_pot, calculate_forces local
119 IF (calc_pot) THEN
1121 SUBROUTINE hirshfeld_constraint(qs_env, calc_pot, calculate_forces) argument
1123 LOGICAL :: calc_pot, calculate_forces local
1136 IF (calc_pot) THEN
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